7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

C15H10BrFN2S — CID 12947026

IUPAC7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFc1ccccc1C1=NCC(=S)Nc2ccc(Br)cc21
InChIInChI=1S/C15H10BrFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
InChIKeyATSVABKSRMCAAT-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.18
Rot. Bonds1

About 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 12947026) has the molecular formula C15H10BrFN2S and a molecular weight of 349.23 g/mol. Its IUPAC name is 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID12947026
Molecular FormulaC15H10BrFN2S
Molecular Weight349.23 g/mol
Exact Mass347.97
IUPAC Name7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFc1ccccc1C1=NCC(=S)Nc2ccc(Br)cc21
InChIInChI=1S/C15H10BrFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
InChIKeyATSVABKSRMCAAT-UHFFFAOYSA-N
XLogP4.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 12947024
7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one
CID 76167
7-Bromo-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
CID 5379120
7-Bromo-5-(3-bromophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 633837
3-Methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414144
5-(2-fluorophenyl)-7-iodo-3H-1,4-benzodiazepine-2(1H)-thione
CID 14851833
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
CID 2802905
1,3-dihydro-5-(o-fluorophenyl)-2H-1,4-benzodiazepine-2-thione
CID 9838314
7-Bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 171509461
7-Bromo-5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 2049491
(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 145966943
(3R)-7-bromo-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57938616

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 12947026) is 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is Fc1ccccc1C1=NCC(=S)Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is ATSVABKSRMCAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20).
What are the key properties of 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 349.23 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 12947026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).